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Molecule
4-Cyanopyridine
CAS: 100-48-1 · C6H4N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-48-1
- Molecular Formula
- C6H4N2
- Molecular Mass
- 104.11 g/mol
Identifiers
CAS Registry Number
100-48-1
SMILES
N#Cc1ccncc1
InChI Key
GPHQHTOMRSGBNZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
Names and Synonyms
- 4-Cyanopyridine Systematic Name
- 4-Pyridinecarbonitrile Synonym
- Isonicotinonitrile Synonym
- 4-Cyanopyridine Synonym
- Isonicotinic acid nitrile Synonym
- γ-Cyanopyridine Synonym
- 4-Pyridinenitrile Synonym
- 4-Azabenzonitrile Synonym
- 4-Pyridyl cyanide Synonym
- 4-Pyridylcarbonitrile Synonym
- NSC 60681 Synonym
- 4-Nitrilopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.11 g/mol | CAS Common Chemistry |
| 104.11199999999998 g/mol | RDKit | |
| 104.112 g/mol | RDKit | |
| Boiling Point | 213.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GPHQHTOMRSGBNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79 °C | CAS Common Chemistry |
| Name | 4-Cyanopyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 0.9532799999999999 | RDKit |
| 0.9533 | RDKit | |
| Molar Refractivity | 28.951999999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 104.037448128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 104.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4N2.
